2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C19H16N2OS — CID 46201255

IUPAC2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC#CCOc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H16N2OS/c1-2-12-22-18-16-14-10-6-7-11-15(14)23-19(16)21-17(20-18)13-8-4-3-5-9-13/h1,3-5,8-9H,6-7,10-12H2
InChIKeyIDQDDPWQSWZQAU-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.25
Rot. Bonds3

About 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 46201255) has the molecular formula C19H16N2OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID46201255
Molecular FormulaC19H16N2OS
Molecular Weight320.42 g/mol
Exact Mass320.10
IUPAC Name2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC#CCOc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H16N2OS/c1-2-12-22-18-16-14-10-6-7-11-15(14)23-19(16)21-17(20-18)13-8-4-3-5-9-13/h1,3-5,8-9H,6-7,10-12H2
InChIKeyIDQDDPWQSWZQAU-UHFFFAOYSA-N
XLogP4.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 46201255) is 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C#CCOc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is IDQDDPWQSWZQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS/c1-2-12-22-18-16-14-10-6-7-11-15(14)23-19(16)21-17(20-18)13-8-4-3-5-9-13/h1,3-5,8-9H,6-7,10-12H2.
What are the key properties of 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 320.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-prop-2-ynoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 46201255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).